./iterations/neb0_image02_iter213_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:26:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.461 0.259 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 6 1.65 8 1.65
3 0.315 0.359 0.697- 5 1.65 7 1.65
4 0.264 0.610 0.603- 18 0.97 7 1.65
5 0.328 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.247 0.505 0.729- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.557 0.651 0.359- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.342 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.643 0.268 0.318- 6 1.48
12 0.683 0.377 0.536- 6 1.49
13 0.101 0.489 0.745- 7 1.49
14 0.314 0.555 0.852- 7 1.49
15 0.432 0.717 0.314- 8 1.49
16 0.668 0.681 0.262- 8 1.50
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.670 0.597- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460891730 0.259036610 0.491173270
0.529093060 0.489304810 0.367947850
0.315207470 0.358520710 0.697204730
0.264147600 0.610367860 0.602902990
0.327595420 0.239269510 0.584518360
0.583817380 0.346818280 0.429294340
0.247330250 0.505062160 0.728951190
0.557209660 0.651204680 0.358814530
0.341639460 0.109684980 0.656082080
0.208225170 0.240946050 0.495485190
0.643166310 0.268461970 0.318468550
0.683361470 0.376768120 0.535899910
0.100511100 0.489295660 0.744731630
0.313835750 0.554666840 0.852424600
0.431980290 0.717349320 0.314016450
0.667668090 0.680832460 0.262355060
0.594000680 0.705210010 0.494112040
0.340405300 0.669717980 0.596675290
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46089173 0.25903661 0.49117327
0.52909306 0.48930481 0.36794785
0.31520747 0.35852071 0.69720473
0.26414760 0.61036786 0.60290299
0.32759542 0.23926951 0.58451836
0.58381738 0.34681828 0.42929434
0.24733025 0.50506216 0.72895119
0.55720966 0.65120468 0.35881453
0.34163946 0.10968498 0.65608208
0.20822517 0.24094605 0.49548519
0.64316631 0.26846197 0.31846855
0.68336147 0.37676812 0.53589991
0.10051110 0.48929566 0.74473163
0.31383575 0.55466684 0.85242460
0.43198029 0.71734932 0.31401645
0.66766809 0.68083246 0.26235506
0.59400068 0.70521001 0.49411204
0.34040530 0.66971798 0.59667529
position of ions in cartesian coordinates (Angst):
4.60891730 2.59036610 4.91173270
5.29093060 4.89304810 3.67947850
3.15207470 3.58520710 6.97204730
2.64147600 6.10367860 6.02902990
3.27595420 2.39269510 5.84518360
5.83817380 3.46818280 4.29294340
2.47330250 5.05062160 7.28951190
5.57209660 6.51204680 3.58814530
3.41639460 1.09684980 6.56082080
2.08225170 2.40946050 4.95485190
6.43166310 2.68461970 3.18468550
6.83361470 3.76768120 5.35899910
1.00511100 4.89295660 7.44731630
3.13835750 5.54666840 8.52424600
4.31980290 7.17349320 3.14016450
6.67668090 6.80832460 2.62355060
5.94000680 7.05210010 4.94112040
3.40405300 6.69717980 5.96675290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3667236E+03 (-0.1429761E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2645.11587152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83411457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317228
eigenvalues EBANDS = -271.55464061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.72363251 eV
energy without entropy = 366.72046022 energy(sigma->0) = 366.72257508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3653512E+03 (-0.3544143E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2645.11587152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83411457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319844
eigenvalues EBANDS = -636.90587609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.37242319 eV
energy without entropy = 1.36922475 energy(sigma->0) = 1.37135704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9710583E+02 (-0.9677346E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2645.11587152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83411457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02216719
eigenvalues EBANDS = -734.03067287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73340484 eV
energy without entropy = -95.75557203 energy(sigma->0) = -95.74079390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4511540E+01 (-0.4500905E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2645.11587152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83411457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02875834
eigenvalues EBANDS = -738.54880394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24494476 eV
energy without entropy = -100.27370311 energy(sigma->0) = -100.25453088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8851113E-01 (-0.8847230E-01)
number of electron 50.0000130 magnetization
augmentation part 2.6725097 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2645.11587152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83411457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02842400
eigenvalues EBANDS = -738.63698072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33345589 eV
energy without entropy = -100.36187989 energy(sigma->0) = -100.34293056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8657635E+01 (-0.3095171E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1099880 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2748.31351192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61260554
PAW double counting = 3107.15750217 -3045.57495748
entropy T*S EENTRO = 0.02429929
eigenvalues EBANDS = -632.04894942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67582083 eV
energy without entropy = -91.70012013 energy(sigma->0) = -91.68392060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8210312E+00 (-0.1832909E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0218815 magnetization
Broyden mixing:
rms(total) = 0.48431E+00 rms(broyden)= 0.48424E+00
rms(prec ) = 0.59057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1442 1.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2774.64592063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71374096
PAW double counting = 4740.53610245 -4679.06562850
entropy T*S EENTRO = 0.02304748
eigenvalues EBANDS = -606.88332235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85478961 eV
energy without entropy = -90.87783709 energy(sigma->0) = -90.86247211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3809048E+00 (-0.5543311E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0454191 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2008 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2789.43712037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94263807
PAW double counting = 5449.02435034 -5387.55445389
entropy T*S EENTRO = 0.02255410
eigenvalues EBANDS = -592.93904404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47388480 eV
energy without entropy = -90.49643890 energy(sigma->0) = -90.48140283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8562024E-01 (-0.1357835E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0489512 magnetization
Broyden mixing:
rms(total) = 0.42797E-01 rms(broyden)= 0.42774E-01
rms(prec ) = 0.84886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.3945 1.1075 1.1075 1.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2805.42114959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97893860
PAW double counting = 5761.28668623 -5699.87265352
entropy T*S EENTRO = 0.02237601
eigenvalues EBANDS = -577.84965327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38826456 eV
energy without entropy = -90.41064058 energy(sigma->0) = -90.39572323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5024746E-02 (-0.4835866E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0381171 magnetization
Broyden mixing:
rms(total) = 0.32926E-01 rms(broyden)= 0.32911E-01
rms(prec ) = 0.55028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.2492 2.2492 0.9278 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2814.13787596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35190595
PAW double counting = 5800.51798640 -5739.11934720
entropy T*S EENTRO = 0.02215458
eigenvalues EBANDS = -569.48525458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38323982 eV
energy without entropy = -90.40539440 energy(sigma->0) = -90.39062468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3878465E-02 (-0.8287362E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0418492 magnetization
Broyden mixing:
rms(total) = 0.11412E-01 rms(broyden)= 0.11408E-01
rms(prec ) = 0.30883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.6559 2.1032 1.0658 1.0658 1.1809 1.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2814.69652219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27414256
PAW double counting = 5741.62175925 -5680.18649559
entropy T*S EENTRO = 0.02212477
eigenvalues EBANDS = -568.88931805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38711828 eV
energy without entropy = -90.40924305 energy(sigma->0) = -90.39449320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2647810E-02 (-0.5618085E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0445248 magnetization
Broyden mixing:
rms(total) = 0.12648E-01 rms(broyden)= 0.12642E-01
rms(prec ) = 0.23330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
2.6592 2.6592 1.1571 1.1571 0.9786 1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2817.24602976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35696376
PAW double counting = 5745.68377610 -5684.23982845
entropy T*S EENTRO = 0.02192974
eigenvalues EBANDS = -566.43376846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38976609 eV
energy without entropy = -90.41169583 energy(sigma->0) = -90.39707600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2941250E-02 (-0.1743465E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0427995 magnetization
Broyden mixing:
rms(total) = 0.83297E-02 rms(broyden)= 0.83276E-02
rms(prec ) = 0.15014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
3.4046 2.4549 2.1822 0.9372 1.0835 1.0835 1.0423 1.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2818.35734681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35545459
PAW double counting = 5729.49947440 -5668.05169307
entropy T*S EENTRO = 0.02190835
eigenvalues EBANDS = -565.32769579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39270734 eV
energy without entropy = -90.41461569 energy(sigma->0) = -90.40001013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3103848E-02 (-0.1167229E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0416097 magnetization
Broyden mixing:
rms(total) = 0.64589E-02 rms(broyden)= 0.64571E-02
rms(prec ) = 0.96300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
4.3655 2.4671 2.4671 1.1742 1.1742 1.0778 0.9015 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2819.85198558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39956093
PAW double counting = 5742.59169153 -5681.14394405
entropy T*S EENTRO = 0.02184104
eigenvalues EBANDS = -563.88016604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39581119 eV
energy without entropy = -90.41765223 energy(sigma->0) = -90.40309153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1960001E-02 (-0.3552657E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0410227 magnetization
Broyden mixing:
rms(total) = 0.42323E-02 rms(broyden)= 0.42314E-02
rms(prec ) = 0.63122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
5.4562 2.6992 2.3177 1.6539 1.0414 1.0414 1.1122 1.1122 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.31470677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40744141
PAW double counting = 5741.28977123 -5679.84380742
entropy T*S EENTRO = 0.02179096
eigenvalues EBANDS = -563.42545159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39777119 eV
energy without entropy = -90.41956215 energy(sigma->0) = -90.40503484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1404706E-02 (-0.7453969E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0430569 magnetization
Broyden mixing:
rms(total) = 0.36773E-02 rms(broyden)= 0.36734E-02
rms(prec ) = 0.50044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
5.9273 2.8435 2.6116 1.7610 1.0295 1.0295 1.1435 1.1435 1.1112 0.9506
0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.12073984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38620564
PAW double counting = 5734.72111797 -5673.27090059
entropy T*S EENTRO = 0.02179359
eigenvalues EBANDS = -563.60384365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39917590 eV
energy without entropy = -90.42096949 energy(sigma->0) = -90.40644043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.6274894E-03 (-0.1662967E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0425328 magnetization
Broyden mixing:
rms(total) = 0.18537E-02 rms(broyden)= 0.18532E-02
rms(prec ) = 0.23211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
6.0942 2.8651 2.3876 1.9941 1.0445 1.0445 1.1523 1.1523 1.0211 1.0211
0.9613 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.24701317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39091398
PAW double counting = 5738.35189655 -5676.90369345
entropy T*S EENTRO = 0.02182409
eigenvalues EBANDS = -563.48092237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39980339 eV
energy without entropy = -90.42162748 energy(sigma->0) = -90.40707808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1526381E-03 (-0.3820658E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0424125 magnetization
Broyden mixing:
rms(total) = 0.77168E-03 rms(broyden)= 0.77101E-03
rms(prec ) = 0.11927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
7.0144 3.4536 2.5811 2.2007 1.0475 1.0475 1.3807 1.1146 1.1146 1.0795
1.0795 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.21271815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38871933
PAW double counting = 5738.46160913 -5677.01331790
entropy T*S EENTRO = 0.02180800
eigenvalues EBANDS = -563.51324741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39995602 eV
energy without entropy = -90.42176403 energy(sigma->0) = -90.40722536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) :-0.2111839E-03 (-0.2500204E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0422608 magnetization
Broyden mixing:
rms(total) = 0.39677E-03 rms(broyden)= 0.39621E-03
rms(prec ) = 0.60231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9159
7.1879 3.9504 2.5772 2.2914 1.6085 1.0540 1.0540 1.0828 1.0828 1.1189
1.1189 0.9563 0.8952 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.21800163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38893370
PAW double counting = 5739.92910576 -5678.48103579
entropy T*S EENTRO = 0.02178669
eigenvalues EBANDS = -563.50814692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40016721 eV
energy without entropy = -90.42195390 energy(sigma->0) = -90.40742944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5420469E-04 (-0.4235353E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0422568 magnetization
Broyden mixing:
rms(total) = 0.25993E-03 rms(broyden)= 0.25990E-03
rms(prec ) = 0.38800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
7.5151 4.2660 2.5877 2.5877 1.7958 1.0760 1.0760 1.1810 1.1810 1.1890
1.1890 1.1539 0.9696 0.9040 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.20286663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38812975
PAW double counting = 5739.70614060 -5678.25784442
entropy T*S EENTRO = 0.02179021
eigenvalues EBANDS = -563.52276192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40022141 eV
energy without entropy = -90.42201162 energy(sigma->0) = -90.40748482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4917238E-04 (-0.7958684E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0422566 magnetization
Broyden mixing:
rms(total) = 0.20528E-03 rms(broyden)= 0.20514E-03
rms(prec ) = 0.25744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9615
7.7570 4.5759 2.6937 2.6204 2.0646 1.4809 1.0716 1.0716 1.1133 1.1133
1.1193 1.1193 0.9331 0.9331 0.9255 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.19286400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38801651
PAW double counting = 5739.39703181 -5677.94867622
entropy T*S EENTRO = 0.02180149
eigenvalues EBANDS = -563.53277115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40027058 eV
energy without entropy = -90.42207208 energy(sigma->0) = -90.40753775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6260823E-05 (-0.1480667E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0422566 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.83203979
-Hartree energ DENC = -2820.19554144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38820178
PAW double counting = 5739.31105416 -5677.86270442
entropy T*S EENTRO = 0.02180054
eigenvalues EBANDS = -563.53027844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40027685 eV
energy without entropy = -90.42207738 energy(sigma->0) = -90.40754369
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7455 2 -79.6815 3 -79.6152 4 -79.6422 5 -93.1279
6 -93.1139 7 -92.9416 8 -92.8323 9 -39.6988 10 -39.6541
11 -39.6474 12 -39.6621 13 -39.5303 14 -39.6093 15 -39.7864
16 -39.7791 17 -39.8112 18 -44.0080
E-fermi : -5.8166 XC(G=0): -2.6693 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0225 2.00000
3 -23.6649 2.00000
4 -23.3593 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.775 20.585 0.043 0.019 -0.005 -0.054 -0.024 0.006
-0.034 0.043 -10.260 0.025 -0.046 12.675 -0.034 0.062
-0.015 0.019 0.025 -10.272 0.069 -0.034 12.691 -0.092
0.004 -0.005 -0.046 0.069 -10.344 0.062 -0.092 12.787
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total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.118 0.051 -0.013 0.047 0.021 -0.005
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0.118 0.109 2.281 -0.050 0.094 0.284 -0.034 0.063
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-0.005 -0.002 0.063 -0.095 0.398 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -22.06408 883.31669 -10.42266 4.72035 -162.24378 -602.51509
Hartree 728.11385 1322.46646 769.61316 -32.94426 -94.36078 -429.93928
E(xc) -204.22677 -203.53765 -204.38204 0.19298 -0.17042 -0.31509
Local -1285.18229 -2759.83493 -1351.85998 41.38781 248.74725 1018.73377
n-local 16.82370 16.70910 16.16121 0.28671 -0.37471 -0.34231
augment 7.19820 6.46771 8.07697 -0.80096 0.39199 0.51162
Kinetic 748.99043 724.07994 762.17134 -12.93344 8.03680 13.80329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8138996 -2.7996247 -3.1089470 -0.0907925 0.0263466 -0.0630892
in kB -4.5083661 -4.4854952 -4.9810844 -0.1454657 0.0422119 -0.1010800
external PRESSURE = -4.6583152 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.403E+02 0.162E+03 0.511E+02 0.419E+02 -.175E+03 -.572E+02 -.163E+01 0.138E+02 0.615E+01 0.341E-03 -.524E-03 0.202E-03
-.124E+02 -.407E+02 0.126E+03 -.397E+01 0.362E+02 -.136E+03 0.164E+02 0.442E+01 0.104E+02 0.192E-03 -.197E-04 0.112E-03
0.165E+02 0.695E+02 -.162E+03 -.570E+01 -.745E+02 0.178E+03 -.107E+02 0.486E+01 -.161E+02 0.202E-03 -.369E-03 0.864E-03
0.105E+03 -.144E+03 0.529E+02 -.135E+03 0.140E+03 -.751E+02 0.296E+02 0.388E+01 0.222E+02 -.176E-03 0.556E-03 0.106E-03
0.957E+02 0.144E+03 -.249E+01 -.984E+02 -.147E+03 0.214E+01 0.274E+01 0.248E+01 0.401E+00 -.569E-03 0.200E-03 0.119E-02
-.156E+03 0.612E+02 0.316E+02 0.160E+03 -.619E+02 -.317E+02 -.396E+01 0.883E+00 0.480E-01 0.562E-03 0.324E-03 -.103E-03
0.871E+02 -.493E+02 -.141E+03 -.888E+02 0.510E+02 0.143E+03 0.161E+01 -.164E+01 -.237E+01 0.352E-03 -.622E-03 -.114E-03
-.489E+02 -.142E+03 0.465E+02 0.491E+02 0.145E+03 -.467E+02 -.131E+00 -.307E+01 0.211E+00 0.783E-06 0.497E-04 0.163E-03
0.386E+01 0.452E+02 -.226E+02 -.356E+01 -.479E+02 0.241E+02 -.301E+00 0.277E+01 -.154E+01 -.552E-04 -.115E-03 0.106E-03
0.441E+02 0.167E+02 0.265E+02 -.466E+02 -.167E+02 -.284E+02 0.252E+01 -.383E-01 0.190E+01 -.103E-03 -.531E-04 0.775E-04
-.298E+02 0.282E+02 0.355E+02 0.312E+02 -.300E+02 -.380E+02 -.129E+01 0.170E+01 0.242E+01 0.672E-04 -.975E-04 -.357E-04
-.442E+02 -.289E+00 -.270E+02 0.464E+02 0.890E+00 0.293E+02 -.211E+01 -.626E+00 -.225E+01 0.965E-04 -.201E-04 0.750E-04
0.488E+02 -.581E+00 -.181E+02 -.520E+02 0.225E+00 0.184E+02 0.317E+01 0.317E+00 -.334E+00 -.749E-04 -.478E-04 0.119E-04
-.931E+01 -.192E+02 -.451E+02 0.107E+02 0.203E+02 0.477E+02 -.141E+01 -.103E+01 -.264E+01 0.501E-04 0.154E-04 0.409E-04
0.237E+02 -.293E+02 0.220E+02 -.264E+02 0.308E+02 -.230E+02 0.267E+01 -.139E+01 0.960E+00 -.122E-04 0.132E-03 0.201E-04
-.307E+02 -.189E+02 0.278E+02 0.329E+02 0.195E+02 -.297E+02 -.228E+01 -.620E+00 0.200E+01 0.341E-04 0.943E-04 -.224E-04
-.206E+02 -.284E+02 -.249E+02 0.214E+02 0.295E+02 0.276E+02 -.776E+00 -.110E+01 -.269E+01 -.175E-04 0.975E-04 0.659E-04
-.598E+02 -.744E+02 0.322E+01 0.664E+02 0.796E+02 -.390E+01 -.647E+01 -.524E+01 0.745E+00 -.511E-04 0.439E-04 0.512E-04
-----------------------------------------------------------------------------------------------
-.276E+02 -.204E+02 -.195E+02 -.711E-13 -.995E-13 -.488E-14 0.276E+02 0.204E+02 0.195E+02 0.838E-03 -.357E-03 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60892 2.59037 4.91173 -0.047960 -0.040459 0.026066
5.29093 4.89305 3.67948 0.035875 -0.097143 0.017831
3.15207 3.58521 6.97205 0.056009 -0.156679 -0.103236
2.64148 6.10368 6.02903 -0.071239 0.077306 -0.042621
3.27595 2.39270 5.84518 -0.008500 0.100629 0.052984
5.83817 3.46818 4.29294 0.058955 0.129192 -0.088297
2.47330 5.05062 7.28951 -0.083290 0.041817 0.038085
5.57210 6.51205 3.58815 0.039655 0.064707 0.018852
3.41639 1.09685 6.56082 0.001381 0.018380 0.003987
2.08225 2.40946 4.95485 -0.019580 -0.016713 0.002362
6.43166 2.68462 3.18469 0.027309 -0.066431 -0.035358
6.83361 3.76768 5.35900 0.021005 -0.024491 0.064109
1.00511 4.89296 7.44732 0.001574 -0.038158 0.014444
3.13836 5.54667 8.52425 0.010078 0.052981 0.002351
4.31980 7.17349 3.14016 -0.059765 0.037270 -0.042598
6.67668 6.80832 2.62355 -0.042420 -0.019754 0.064127
5.94001 7.05210 4.94112 -0.005256 -0.036563 -0.053785
3.40405 6.69718 5.96675 0.086169 -0.025890 0.060696
-----------------------------------------------------------------------------------
total drift: -0.004267 -0.013203 0.001311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4002768450 eV
energy without entropy= -90.4220773816 energy(sigma->0) = -90.40754369
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.970 0.005 4.213
4 1.243 2.950 0.010 4.204
5 0.671 0.956 0.307 1.933
6 0.670 0.961 0.311 1.943
7 0.675 0.963 0.301 1.939
8 0.687 0.979 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.745
User time (sec): 158.997
System time (sec): 0.748
Elapsed time (sec): 159.898
Maximum memory used (kb): 887564.
Average memory used (kb): N/A
Minor page faults: 149596
Major page faults: 0
Voluntary context switches: 2552